1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase编号: 727874
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H24N2O2S/c1-11-5-12(2)7-13(6-11)9-21-10-16(20)18-4-3-14(17)15(19)8-18/h5-7,14-15,19H,3-4,8-10,17H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BMRCDENHYSDPIA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: (3R*,4R*)-4-amino-1-{[(3,5-dimethylbenzyl)thio]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.220011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7793475
• LogD (pH = 7.4): -0.7710637
• Log P: 1.1990595
• 摩尔折射率: 87.9626 cm^3
• 极化性: 34.277225 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.87
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4